MMsINC Database Search


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MMsINC code: MMs02682110

Type: Neutral
Formula: C₁₃H₁₀N₄S

SMILES:

S=C1N=C(Nc2cccnc2)c2c(N1)cccc2

InChI:

InChI=1/C13H10N4S/c18-13-16-11-6-2-1-5-10(11)12(17-13)15-9-4-3-7-14-8-9/h1-8H,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4609 kcal/mol

Physical Properties
Molecular Weight: 254.317 g/mol	logS: -3.83335	SlogP: 2.6507	Reactive groups: 0

Topological Properties
Globularity: 0.0202542	Sterimol/B1: 2.41972	Sterimol/B2: 2.48476	Sterimol/B3: 3.16576
Sterimol/B4: 7.96429	Sterimol/L: 14.2255

Surface and Volume Properties
Accessible surface: 454.626	Positive charged surface: 260.859	Negative charged surface: 193.767	Volume: 232.875
Hydrophobic surface: 317.109	Hydrophilic surface: 137.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.